#include "muscle.h" #include "profile.h" #include "pwpath.h" #include "seq.h" extern SCOREMATRIX VTML_SP; // #define SUBST(i, j) Subst(seqA, seqB, i, j) #define SUBST(i, j) MxRowA[i][seqB.GetLetter(j)] static SCORE Subst(const Seq &seqA, const Seq &seqB, unsigned i, unsigned j) { assert(i < seqA.Length()); assert(j < seqB.Length()); unsigned uLetterA = seqA.GetLetter(i); unsigned uLetterB = seqB.GetLetter(j); return VTML_SP[uLetterA][uLetterB] + g_scoreCenter; } struct DP_MEMORY { unsigned uLength; SCORE *MPrev; SCORE *MCurr; SCORE *MWork; SCORE *DPrev; SCORE *DCurr; SCORE *DWork; SCORE **MxRowA; unsigned *LettersB; unsigned *uDeletePos; int **TraceBack; }; static struct DP_MEMORY DPM; static void AllocDPMem(unsigned uLengthA, unsigned uLengthB) { // Max prefix length unsigned uLength = (uLengthA > uLengthB ? uLengthA : uLengthB) + 1; if (uLength < DPM.uLength) return; // Add 256 to allow for future expansion and // round up to next multiple of 32. uLength += 256; uLength += 32 - uLength%32; const unsigned uOldLength = DPM.uLength; if (uOldLength > 0) { for (unsigned i = 0; i < uOldLength; ++i) delete[] DPM.TraceBack[i]; delete[] DPM.MPrev; delete[] DPM.MCurr; delete[] DPM.MWork; delete[] DPM.DPrev; delete[] DPM.DCurr; delete[] DPM.DWork; delete[] DPM.MxRowA; delete[] DPM.LettersB; delete[] DPM.uDeletePos; delete[] DPM.TraceBack; } DPM.uLength = uLength; DPM.MPrev = new SCORE[uLength]; DPM.MCurr = new SCORE[uLength]; DPM.MWork = new SCORE[uLength]; DPM.DPrev = new SCORE[uLength]; DPM.DCurr = new SCORE[uLength]; DPM.DWork = new SCORE[uLength]; DPM.MxRowA = new SCORE *[uLength]; DPM.LettersB = new unsigned[uLength]; DPM.uDeletePos = new unsigned[uLength]; DPM.TraceBack = new int*[uLength]; for (unsigned i = 0; i < uLength; ++i) DPM.TraceBack[i] = new int[uLength]; } static void RowFromSeq(const Seq &s, SCORE *Row[]) { const unsigned uLength = s.Length(); for (unsigned i = 0; i < uLength; ++i) { char c = s.GetChar(i); unsigned uLetter = CharToLetter(c); if (uLetter < 20) Row[i] = VTML_SP[uLetter]; else Row[i] = VTML_SP[AX_X]; } } static void LettersFromSeq(const Seq &s, unsigned Letters[]) { const unsigned uLength = s.Length(); for (unsigned i = 0; i < uLength; ++i) { char c = s.GetChar(i); unsigned uLetter = CharToLetter(c); if (uLetter < 20) Letters[i] = uLetter; else Letters[i] = AX_X; } } SCORE GlobalAlignSS(const Seq &seqA, const Seq &seqB, PWPath &Path) { const unsigned uLengthA = seqA.Length(); const unsigned uLengthB = seqB.Length(); const unsigned uPrefixCountA = uLengthA + 1; const unsigned uPrefixCountB = uLengthB + 1; AllocDPMem(uLengthA, uLengthB); SCORE *MPrev = DPM.MPrev; SCORE *MCurr = DPM.MCurr; SCORE *MWork = DPM.MWork; SCORE *DPrev = DPM.DPrev; SCORE *DCurr = DPM.DCurr; SCORE *DWork = DPM.DWork; SCORE **MxRowA = DPM.MxRowA; unsigned *LettersB = DPM.LettersB; RowFromSeq(seqA, MxRowA); LettersFromSeq(seqB, LettersB); unsigned *uDeletePos = DPM.uDeletePos; int **TraceBack = DPM.TraceBack; #if DEBUG for (unsigned i = 0; i < uPrefixCountA; ++i) memset(TraceBack[i], 0, uPrefixCountB*sizeof(int)); #endif // Special case for i=0 TraceBack[0][0] = 0; MPrev[0] = MxRowA[0][LettersB[0]]; // D(0,0) is -infinity (requires I->D). DPrev[0] = MINUS_INFINITY; for (unsigned j = 1; j < uLengthB; ++j) { unsigned uLetterB = LettersB[j]; // Only way to get M(0, j) looks like this: // A ----X // B XXXXX // 0 j // So gap-open at j=0, gap-close at j-1. MPrev[j] = MxRowA[0][uLetterB] + g_scoreGapOpen/2; // term gaps half TraceBack[0][j] = -(int) j; // Assume no D->I transitions, then can't be a delete if only // one letter from A. DPrev[j] = MINUS_INFINITY; } SCORE IPrev_j_1; for (unsigned i = 1; i < uLengthA; ++i) { SCORE *ptrMCurr_j = MCurr; memset(ptrMCurr_j, 0, uLengthB*sizeof(SCORE)); const SCORE *RowA = MxRowA[i]; const SCORE *ptrRowA = MxRowA[i]; const SCORE *ptrMCurrEnd = ptrMCurr_j + uLengthB; unsigned *ptrLettersB = LettersB; for (; ptrMCurr_j != ptrMCurrEnd; ++ptrMCurr_j) { *ptrMCurr_j = RowA[*ptrLettersB]; ++ptrLettersB; } unsigned *ptrDeletePos = uDeletePos; // Special case for j=0 // Only way to get M(i, 0) looks like this: // 0 i // A XXXXX // B ----X // So gap-open at i=0, gap-close at i-1. ptrMCurr_j = MCurr; assert(ptrMCurr_j == &(MCurr[0])); *ptrMCurr_j += g_scoreGapOpen/2; // term gaps half ++ptrMCurr_j; int *ptrTraceBack_ij = TraceBack[i]; *ptrTraceBack_ij++ = (int) i; SCORE *ptrMPrev_j = MPrev; SCORE *ptrDPrev = DPrev; SCORE d = *ptrDPrev; SCORE DNew = *ptrMPrev_j + g_scoreGapOpen; if (DNew > d) { d = DNew; *ptrDeletePos = i; } SCORE *ptrDCurr = DCurr; assert(ptrDCurr == &(DCurr[0])); *ptrDCurr = d; // Can't have an insert if no letters from B IPrev_j_1 = MINUS_INFINITY; unsigned uInsertPos; for (unsigned j = 1; j < uLengthB; ++j) { // Here, MPrev_j is preserved from previous // iteration so with current i,j is M[i-1][j-1] SCORE MPrev_j = *ptrMPrev_j; SCORE INew = MPrev_j + g_scoreGapOpen; if (INew > IPrev_j_1) { IPrev_j_1 = INew; uInsertPos = j; } SCORE scoreMax = MPrev_j; assert(ptrDPrev == &(DPrev[j-1])); SCORE scoreD = *ptrDPrev++; if (scoreD > scoreMax) { scoreMax = scoreD; assert(ptrDeletePos == &(uDeletePos[j-1])); *ptrTraceBack_ij = (int) i - (int) *ptrDeletePos; assert(*ptrTraceBack_ij > 0); } ++ptrDeletePos; SCORE scoreI = IPrev_j_1; if (scoreI > scoreMax) { scoreMax = scoreI; *ptrTraceBack_ij = (int) uInsertPos - (int) j; assert(*ptrTraceBack_ij < 0); } *ptrMCurr_j += scoreMax; assert(ptrMCurr_j == &(MCurr[j])); ++ptrMCurr_j; MPrev_j = *(++ptrMPrev_j); assert(ptrDPrev == &(DPrev[j])); SCORE d = *ptrDPrev; SCORE DNew = MPrev_j + g_scoreGapOpen; if (DNew > d) { d = DNew; assert(ptrDeletePos == &uDeletePos[j]); *ptrDeletePos = i; } assert(ptrDCurr + 1 == &(DCurr[j])); *(++ptrDCurr) = d; ++ptrTraceBack_ij; } Rotate(MPrev, MCurr, MWork); Rotate(DPrev, DCurr, DWork); } // Special case for i=uLengthA SCORE IPrev = MINUS_INFINITY; unsigned uInsertPos; for (unsigned j = 1; j < uLengthB; ++j) { SCORE INew = MPrev[j-1]; if (INew > IPrev) { uInsertPos = j; IPrev = INew; } } // Special case for i=uLengthA, j=uLengthB SCORE scoreMax = MPrev[uLengthB-1]; int iTraceBack = 0; SCORE scoreD = DPrev[uLengthB-1] - g_scoreGapOpen/2; // term gaps half if (scoreD > scoreMax) { scoreMax = scoreD; iTraceBack = (int) uLengthA - (int) uDeletePos[uLengthB-1]; } SCORE scoreI = IPrev - g_scoreGapOpen/2; if (scoreI > scoreMax) { scoreMax = scoreI; iTraceBack = (int) uInsertPos - (int) uLengthB; } TraceBack[uLengthA][uLengthB] = iTraceBack; TraceBackToPath(TraceBack, uLengthA, uLengthB, Path); return scoreMax; }